Receptor
PDB id Resolution Class Description Source Keywords
4CC6 2.01 Å EC: 6.5.1.2 FRAGMENT-BASED DISCOVERY OF 6 AZAINDAZOLES AS INHIBITORS OF BACTERIAL DNA LIGASE STAPHYLOCOCCUS AUREUS LIGASE LIGA ANTIBIOTIC DESIGN
Ref.: FRAGMENT-BASED DISCOVERY OF 6-AZAINDAZOLES AS INHIB BACTERIAL DNA LIGASE. ACS MED.CHEM.LETT. V. 4 1208 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1310;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
L5Y A:1311;
Valid;
none;
ic50 = 0.23 uM
323.273 C14 H12 F3 N5 O c1cnc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CC6 2.01 Å EC: 6.5.1.2 FRAGMENT-BASED DISCOVERY OF 6 AZAINDAZOLES AS INHIBITORS OF BACTERIAL DNA LIGASE STAPHYLOCOCCUS AUREUS LIGASE LIGA ANTIBIOTIC DESIGN
Ref.: FRAGMENT-BASED DISCOVERY OF 6-AZAINDAZOLES AS INHIB BACTERIAL DNA LIGASE. ACS MED.CHEM.LETT. V. 4 1208 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FPO - 10L C7 H7 N3 c1cc2cn[nH....
2 5FPR - LGA C4 H5 N3 c1cnc(nc1)....
3 4CC6 ic50 = 0.23 uM L5Y C14 H12 F3 N5 O c1cncc2c1c....
4 4CC5 Kd = 38 uM L5V C6 H4 Cl N5 c1c(nc(cn1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1TA8 - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 4LH7 ic50 = 34 uM 1X8 C9 H8 N4 O2 S c1c2c(c(cn....
3 4LH6 ic50 = 77 uM 1X7 C8 H6 Br N3 O S c1c2c(c(cn....
4 5FPO - 10L C7 H7 N3 c1cc2cn[nH....
5 5FPR - LGA C4 H5 N3 c1cnc(nc1)....
6 4CC6 ic50 = 0.23 uM L5Y C14 H12 F3 N5 O c1cncc2c1c....
7 4CC5 Kd = 38 uM L5V C6 H4 Cl N5 c1c(nc(cn1....
8 4GLW Kd = 0.8 uM 0XT C8 H10 N6 O Cc1c(nc2c(....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TA8 - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 4LH7 ic50 = 34 uM 1X8 C9 H8 N4 O2 S c1c2c(c(cn....
3 4LH6 ic50 = 77 uM 1X7 C8 H6 Br N3 O S c1c2c(c(cn....
4 5FPO - 10L C7 H7 N3 c1cc2cn[nH....
5 5FPR - LGA C4 H5 N3 c1cnc(nc1)....
6 4CC6 ic50 = 0.23 uM L5Y C14 H12 F3 N5 O c1cncc2c1c....
7 4CC5 Kd = 38 uM L5V C6 H4 Cl N5 c1c(nc(cn1....
8 4GLW Kd = 0.8 uM 0XT C8 H10 N6 O Cc1c(nc2c(....
9 3PN1 Ki = 110 nM IVH C14 H21 N5 O4 S CCCCSc1nc(....
10 4UFZ - IWH C15 H16 N2 O2 Cc1ccc(c(c....
11 3UQ8 Kd = 45 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L5Y; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L5Y 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: L5Y; Similar ligands found: 6
No: Ligand Similarity coefficient
1 THP 0.8889
2 IRG 0.8762
3 IAA 0.8679
4 07U 0.8665
5 QIG 0.8624
6 Q17 0.8602
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CC6; Ligand: L5Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4cc6.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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